2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine

C45H31N5 — CID 166656868

IUPAC2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3cc4ccccc4cc3-c3nc(-c4ccccc4)cc(-c4cccc5ccccc45)n3)n2)C=C1
InChIInChI=1S/C45H31N5/c1-4-16-31(17-5-1)40-29-41(37-26-14-24-30-15-12-13-25-36(30)37)47-44(46-40)38-27-34-22-10-11-23-35(34)28-39(38)45-49-42(32-18-6-2-7-19-32)48-43(50-45)33-20-8-3-9-21-33/h1-20,22-29,33H,21H2
InChIKeyRPUVJHWBGQMZHT-UHFFFAOYSA-N
MW641.78 g/mol
LogP10.90
Rot. Bonds6

About 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine (PubChem CID 166656868) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
PubChem CID166656868
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3cc4ccccc4cc3-c3nc(-c4ccccc4)cc(-c4cccc5ccccc45)n3)n2)C=C1
InChIInChI=1S/C45H31N5/c1-4-16-31(17-5-1)40-29-41(37-26-14-24-30-15-12-13-25-36(30)37)47-44(46-40)38-27-34-22-10-11-23-35(34)28-39(38)45-49-42(32-18-6-2-7-19-32)48-43(50-45)33-20-8-3-9-21-33/h1-20,22-29,33H,21H2
InChIKeyRPUVJHWBGQMZHT-UHFFFAOYSA-N
XLogP10.90
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166742903
4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
CID 167257422
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 167143962
4-naphthalen-1-yl-2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-phenylpyrimidine
CID 130231665

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine (CID 166656868) is 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine is C1=CCC(c2nc(-c3ccccc3)nc(-c3cc4ccccc4cc3-c3nc(-c4ccccc4)cc(-c4cccc5ccccc45)n3)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is RPUVJHWBGQMZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5/c1-4-16-31(17-5-1)40-29-41(37-26-14-24-30-15-12-13-25-36(30)37)47-44(46-40)38-27-34-22-10-11-23-35(34)28-39(38)45-49-42(32-18-6-2-7-19-32)48-43(50-45)33-20-8-3-9-21-33/h1-20,22-29,33H,21H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 641.78 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166656868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).